1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine

C19H17NO2S — CID 10448878

IUPAC1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine
SMILESCc1ccc(S(=O)(=O)N2CC2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H17NO2S/c1-14-6-10-18(11-7-14)23(21,22)20-13-19(20)17-9-8-15-4-2-3-5-16(15)12-17/h2-12,19H,13H2,1H3
InChIKeyVDXITXKENBMEIA-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.89
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine

1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine (PubChem CID 10448878) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine
PubChem CID10448878
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine
SMILESCc1ccc(S(=O)(=O)N2CC2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H17NO2S/c1-14-6-10-18(11-7-14)23(21,22)20-13-19(20)17-9-8-15-4-2-3-5-16(15)12-17/h2-12,19H,13H2,1H3
InChIKeyVDXITXKENBMEIA-UHFFFAOYSA-N
XLogP3.89
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine (CID 10448878) is 1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine is Cc1ccc(S(=O)(=O)N2CC2c2ccc3ccccc3c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine?
The InChIKey is VDXITXKENBMEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-14-6-10-18(11-7-14)23(21,22)20-13-19(20)17-9-8-15-4-2-3-5-16(15)12-17/h2-12,19H,13H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine?
1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine has a molecular weight of 323.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine is sourced from PubChem (CID 10448878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).